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Information card for entry 7233507
Preview
| Coordinates | 7233507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H24 N2 O2 |
|---|---|
| Calculated formula | C36 H24 N2 O2 |
| SMILES | c12n(c3ccc(cc3)/C=C/c3ccc(cc3)/C=C3/C(=NOC3=O)c3ccccc3)c3c(c1cccc2)cccc3 |
| Title of publication | Synthesis of donor-acceptor molecules based on isoxazolones for investigation of their nonlinear optical properties |
| Authors of publication | Di Jiang; Zheng Xue; Yongjun Li; Huibiao Liu; Wensheng Yang |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2013 |
| Journal volume | 1 |
| Pages of publication | 5694 - 5700 |
| a | 16.6077 ± 0.0015 Å |
| b | 8.2169 ± 0.0008 Å |
| c | 20.052 ± 0.002 Å |
| α | 90° |
| β | 109.011 ± 0.011° |
| γ | 90° |
| Cell volume | 2587.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217777 (current) | 2019-08-28 | cif/ Adding structures of 7233507 via cif-deposit CGI script. |
7233507.cif |
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Users of the data should acknowledge the original authors of the
structural data.